GENERAL INFO

Title: /Davies_Ph Davies_Ph_CT_VTS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216532
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C24H25BrO11Rh2
Calculation type: Single point Structure
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4547.71118061 Eh
Zero-point correction 0.460736 Eh
Thermal correction to Energy 0.501558 Eh
Thermal correction to Enthalpy 0.502503 Eh
Thermal correction to Gibbs Free Energy 0.380161 Eh
Sum of electronic and zero-point Energies -4547.250445 Eh
Sum of electronic and thermal Energies -4547.209622 Eh
Sum of electronic and thermal Enthalpies -4547.208678 Eh
Sum of electronic and thermal Free Energies -4547.331019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2319 -0.9650 -0.1793 7.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.1704 -225.7238 -251.9606 -8.0076 -5.6772 2.7505

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